N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C14H12ClF3N4OS2 — CID 16517876

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12ClF3N4OS2/c1-2-5-19-12-21-22-13(25-12)24-7-11(23)20-8-3-4-10(15)9(6-8)14(16,17)18/h2-4,6H,1,5,7H2,(H,19,21)(H,20,23)
InChIKeyOWUDINRZQLICJO-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.54
Rot. Bonds7

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16517876) has the molecular formula C14H12ClF3N4OS2 and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16517876
Molecular FormulaC14H12ClF3N4OS2
Molecular Weight408.86 g/mol
Exact Mass408.01
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12ClF3N4OS2/c1-2-5-19-12-21-22-13(25-12)24-7-11(23)20-8-3-4-10(15)9(6-8)14(16,17)18/h2-4,6H,1,5,7H2,(H,19,21)(H,20,23)
InChIKeyOWUDINRZQLICJO-UHFFFAOYSA-N
XLogP4.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2553208
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517907
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 16517781
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 4034707
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517859
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27987112
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4020235

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16517876) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OWUDINRZQLICJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4OS2/c1-2-5-19-12-21-22-13(25-12)24-7-11(23)20-8-3-4-10(15)9(6-8)14(16,17)18/h2-4,6H,1,5,7H2,(H,19,21)(H,20,23).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 408.86 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16517876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).